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Sc(AlH4)2

Alexandria ALEX

Alex-ID: agm005998937 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc(AlH4)2
Alex-ID
agm005998937
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.28
ų
Cell a
3.5135
Å
Cell b
5.8538
Å
Cell c
5.8547
Å
α angle
120.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(AlH4)2
Sc
1.00 · 9.1%
Al
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2038
eV/atom
Formation energy
-0.0954
eV/atom
Corrected total energy
-40.7901
eV
Raw total energy
-40.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.8903
Total magnetisation
0.6713
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

ScH3 AlH3 Al

Computed at

2023-07-11 11:42:16.824782

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998937).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005998937
data_agm005998937
_cell_length_a     3.51348
_cell_length_b     5.85380
_cell_length_c     5.85468
_cell_angle_alpha  119.99850
_cell_angle_beta   90.00710
_cell_angle_gamma  90.00332
_cell_volume       104.28369
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 1.00000 1.00000 0.99999 1.00000
  Al1 Al 0.21145 0.33336 0.66670 1.00000
  Al2 Al 0.78855 0.66664 0.33328 1.00000
  H1 H 0.27158 0.66665 0.33330 1.00000
  H2 H 0.72842 0.33335 0.66668 1.00000
  H3 H 0.72720 0.82465 0.17114 1.00000
  H4 H 0.27269 0.17118 0.34655 1.00000
  H5 H 0.27285 0.65352 0.82465 1.00000
  H6 H 0.27280 0.17535 0.82884 1.00000
  H7 H 0.72731 0.82882 0.65343 1.00000
  H8 H 0.72715 0.34648 0.17534 1.00000
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